Hopping transport in perylene diimide based organic solar cells: a DFT approach

Bora, Smiti Rani; Kalita, Dhruba Jyoti

doi:10.1039/d2nj03429h

Cited by 13 publications

(11 citation statements)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The CAM‐B3LYP/6‐31+G(d) level of theory was used along with an implicit solvation model, either chloroform or dichloromethane depending on the considered compound. This protocol has already been used previously on similar molecules [55–57] . Further details about the computational approach are provided in the Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis of 1,6/7‐(NO₂)₂‐Perylenediimide and 1,6/7‐(NH₂)₂‐Perylenediimide as Regioisomerically Pure Materials**

Gapin

David

Allain

et al. 2023

Chemistry A European J

View full text Add to dashboard Cite

The use of perylenediimide (PDI) building blocks in materials for organic electronic is of considerable interest. This popular n-type organic semiconductor is tuned by introducing peripheral groups in their ortho and bay positions. Such modifications radically alter their optoelectronic properties. In this article, we describe an efficient method to afford regioisomerically pure 1,6/7-(NO 2 ) 2 -and (NH 2 ) 2 -PDIs employing two key steps: the selective crystallization of 1,6-(NO 2 ) 2 -perylene-3,4,9,10-tetracarboxy tetrabutylester and the nitration of regiopure 1,7-Br 2 -PDI with silver nitrite. The optoelectronic properties of the resulting regioisomerically pure dinitro, diamino-PDIs and bisazacoronenediimides (BACDs) are reported and demonstrate the need to separate both regioisomers of such n-type organic semiconductors for their inclusion in advanced optoelectronic devices. For the first time, the two regioisomers of the same PDI starting material are available on the multigram scale, which will stimulate the exploration of regioisomerism/ properties relationship for this family of dyes.

show abstract

Section: Resultsmentioning

confidence: 99%

“…This protocol has already been used previously on similar molecules. [55][56][57] Further details about the computational approach are provided in the Supporting Information.…”

Section: Dft Calculationsmentioning

confidence: 99%

Synthesis of 1,6/7‐(NO₂)₂‐Perylenediimide and 1,6/7‐(NH₂)₂‐Perylenediimide as Regioisomerically Pure Materials**

Gapin

David

Allain

et al. 2023

Chemistry A European J

View full text Add to dashboard Cite

show abstract

“…The CAM-B3LYP/6-31+G(d) level of theory was used along with an implicit solvation model, either chloroform or dichloromethane depending on the considered compound. This protocol has already been used previously on similar molecules [36][37][38] . Further details about the computational approach are provided in the SI.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of 1,6/7-(NO2)2Perylenediimide and 1,6/7-(NH2)2Perylenediimide: Regioisomerically Pure Materials for Organic Electronics

Gapin

David

Allain

et al. 2023

Preprint

View full text Add to dashboard Cite

The use of perylenediimide (PDI) building blocks in materials for organic electronic is of considerable interest. The introduction of peripheral groups in their ortho and bay positions radically modify their optoelectronic properties. In this article, we describe an efficient method to afford regioisomerically pure 1,6/7-(NO2)2- and (NH2)2-PDIs employing two key steps: the selective crystallization of 1,6-(NO2)2-perylene-3,4,9,10-tetracarboxy tetrabutylester and the nitration of regiopure 1,7-Br2-PDI with silver nitrite. The optoelectronic properties of the resulting regioisomerically pure dinitro, diamino-PDIs and bisazacoronenediimides (BACDs) are reported and demonstrate the need to separate both regioisomers of such n-type organic semiconductors for their inclusion in advanced optoelectronic devices.

show abstract

“…To split into free charge particles at the D/A interface, it is necessary to overcome the exciton binding energy ( E b ) by excitons, i.e., electron–hole pair. , E b is primarily used to evaluate the strength of the electron–hole interaction. It is the energy difference between a bound electron–hole pair on one molecule unit and a free electron and hole on other units …”

Section: Characteristics Of D/a Blendsmentioning

confidence: 99%

“…It is the energy difference between a bound electron−hole pair on one molecule unit and a free electron and hole on other units. 58 8.…”

Section: ■ Charge Transport Propertiesmentioning

confidence: 99%

Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

Deka,

Kalita

2024

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

The design and development of novel and efficient donor−π−acceptor (D−π−A) type conjugated systems has attracted substantial interest in the field of organic electronics owing to their intriguing properties. In this paper, we have designed seven new and efficient D−π−A type conjugated systems (M1−M7) by a variety of π-linkers with triphenylamine (TPA) as the electron donor and diphenyldiketopyrrolopyrrole (DPP) as the electron acceptor using density functional theory (DFT) formalism for organic solar cells (OSCs). The π-linker has been substituted between the donor and acceptor for efficient electron transfer. Here, our primary focus is on narrowing the highest occupied molecular orbital−lowest unoccupied molecular orbital gaps, electronic transition, charge transfer rate, reorganization energies, and the theoretical power conversion efficiencies (PCEs). Our study reveals that the designed compounds exhibit excellent charge transfer rates. The absorption properties of the compounds have been examined using the time-dependent density functional theory (TD-DFT) method. The TD-DFT study shows that compound M2 possesses the highest absorption maxima with a maximum bathochromic shift. For a better understanding of the electron transport process of our designed compounds, we have designed donor/acceptor (D/A) blends, and each of the developed blends (FREA/M1−M7) can encourage charge carrier separation. According to the photovoltaic performance of the D/A blends, compound FREA-M2, which has a theoretical PCE of 16.53%, is the most appealing choice for use in OSCs. We expect that by thoroughly examining the relationship between structure, characteristics, and performance, this work will serve as a roadmap for future research and development of TPA-DPP-based photovoltaic materials.

show abstract

Hopping transport in perylene diimide based organic solar cells: a DFT approach

Abstract: In this paper, a series of donor$-\pi-$acceptor (D$-\pi-$A) type oligomers were investigated for the structural and electronic properties through density functional theory (DFT) and time dependent-DFT (TD-DFT) calculations. These designed...

Cited by 13 publications

References 61 publications

Synthesis of 1,6/7‐(NO₂)₂‐Perylenediimide and 1,6/7‐(NH₂)₂‐Perylenediimide as Regioisomerically Pure Materials**

Synthesis of 1,6/7‐(NO₂)₂‐Perylenediimide and 1,6/7‐(NH₂)₂‐Perylenediimide as Regioisomerically Pure Materials**

Synthesis of 1,6/7-(NO2)2Perylenediimide and 1,6/7-(NH2)2Perylenediimide: Regioisomerically Pure Materials for Organic Electronics

Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

Contact Info

Product

Resources

About

Hopping transport in perylene diimide based organic solar cells: a DFT approach

Abstract: In this paper, a series of donor$-\pi-$acceptor (D$-\pi-$A) type oligomers were investigated for the structural and electronic properties through density functional theory (DFT) and time dependent-DFT (TD-DFT) calculations. These designed...

Cited by 13 publications

References 61 publications

Synthesis of 1,6/7‐(NO2)2‐Perylenediimide and 1,6/7‐(NH2)2‐Perylenediimide as Regioisomerically Pure Materials**

Synthesis of 1,6/7‐(NO2)2‐Perylenediimide and 1,6/7‐(NH2)2‐Perylenediimide as Regioisomerically Pure Materials**

Synthesis of 1,6/7-(NO2)2Perylenediimide and 1,6/7-(NH2)2Perylenediimide: Regioisomerically Pure Materials for Organic Electronics

Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

Contact Info

Product

Resources

About

Synthesis of 1,6/7‐(NO₂)₂‐Perylenediimide and 1,6/7‐(NH₂)₂‐Perylenediimide as Regioisomerically Pure Materials**

Synthesis of 1,6/7‐(NO₂)₂‐Perylenediimide and 1,6/7‐(NH₂)₂‐Perylenediimide as Regioisomerically Pure Materials**